2-(1H-imidazol-2-yl)-N-(thiolan-3-yl)benzamide

• ChemBase ID: 550871
• Molecular Formular: C14H15N3OS
• Molecular Mass: 273.3534
• Monoisotopic Mass: 273.09358312
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)NC1CCSC1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)NC1CSCC1
• InChI: InChI=1S/C14H15N3OS/c18-14(17-10-5-8-19-9-10)12-4-2-1-3-11(12)13-15-6-7-16-13/h1-4,6-7,10H,5,8-9H2,(H,15,16)(H,17,18)
• InChIKey: PSADYYLBHKXAOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)-N-(thiolan-3-yl)benzamide
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)-N-(thiolan-3-yl)benzamide
• Synonyms: 2-(1H-imidazol-2-yl)-N-(tetrahydro-3-thienyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.355591
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0244936
• LogD (pH = 7.4): 1.5716739
• Log P: 1.5906554
• Molar Refractivity: 87.8312 cm^3
• Polarizability: 29.94108 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.65
• LOG S: -1.75
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3